5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

C15H8ClF6N3O — CID 172723530

IUPAC5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILES[O-][n+]1cc(Cl)cc(F)c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C15H8ClF6N3O/c16-9-4-10(17)13(25(26)6-9)11-3-8-1-2-24(12(8)5-23-11)7-14(18,19)15(20,21)22/h1-6H,7H2
InChIKeyGVKROPDKLQTTJL-UHFFFAOYSA-N
MW395.69 g/mol
LogP4.33
Rot. Bonds3

About 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (PubChem CID 172723530) has the molecular formula C15H8ClF6N3O and a molecular weight of 395.69 g/mol. Its IUPAC name is 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
PubChem CID172723530
Molecular FormulaC15H8ClF6N3O
Molecular Weight395.69 g/mol
Exact Mass395.03
IUPAC Name5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILES[O-][n+]1cc(Cl)cc(F)c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C15H8ClF6N3O/c16-9-4-10(17)13(25(26)6-9)11-3-8-1-2-24(12(8)5-23-11)7-14(18,19)15(20,21)22/h1-6H,7H2
InChIKeyGVKROPDKLQTTJL-UHFFFAOYSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(2-Chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24900232
1-(4-Chlorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 57402656
1-[(4-Fluorophenyl)methyl]-3-pyridin-4-ylpyrrolo[2,3-c]pyridine
CID 137633869
Bauerine A
CID 189885
4-[1-(4-Chlorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-3-fluoropyridine
CID 90421622
3-[1-(4-Chlorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-fluoropyridine
CID 90421772
US10377753, Example 247
CID 124176094
US10377753, Example 245
CID 124176096
US10377753, Example 517
CID 124176368
US10377753, Example 516
CID 124176372
US10377753, Example 601
CID 124176453
3-Chloro-1-(3-pyridylmethyl)-6-[3-
CID 124176464

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (CID 172723530) is 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is [O-][n+]1cc(Cl)cc(F)c1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The InChIKey is GVKROPDKLQTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N3O/c16-9-4-10(17)13(25(26)6-9)11-3-8-1-2-24(12(8)5-23-11)7-14(18,19)15(20,21)22/h1-6H,7H2.
What are the key properties of 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine has a molecular weight of 395.69 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 172723530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).